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Chemistry

Working Paper

Deciphering the Allosteric Process of Phaeodactylum tricornutum Aureochrome 1a LOV Domain

Hao Tian, Francesco Trozzi, Brian Zoltowski, Peng Tao

Version 1 posted 30 June 2020

385

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Chemistry

Working Paper

Development of Novel Methods for QSAR Modeling by Machine Learning Repeatedly: A Case Study on Drug Distribution to Each Tissue

Koichi Handa, Saki Yoshimura, Michiharu Kageyama, Takeshi Iijima

Version 2 posted 04 April 2024

340

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Chemistry

Working Paper

Combined Data-driven and Mechanism-based Approaches for Human-Intestinal-Absorption Prediction in Early Drug-Discovery Stage

Koichi Handa, Sakae Sugiyama, Michiharu Kageyama, Takeshi Iijima

Version 1 posted 19 July 2023

264

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Chemistry

Working Paper

Prediction of Inhibitory Activity Against the MATE1 Transporter via Combined Fingerprint- and Physics-Based Machine Learning Models

Koichi Handa, Shunta Sasaki, Satoshi Asano, Michiharu Kageyama, Takeshi Iijima, Andreas Bender

Version 1 posted 13 March 2024

537

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Chemistry

Working Paper

The Application of a Random Forest Classifier to ToF-SIMS Imaging Data

Mariya Shamraeva, Theodoros Visvikis, Stefanos Zoidis, Ian Anthony, Sebastiaan Van Nuffel

Version 1 posted 01 August 2024

188

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Chemistry

Working Paper

Novel Development of Predictive Feature Fingerprints to Identify Chemistry-Based Features for Effective Drug Design of SARS-CoV-2 Target Antagonists and Inhibitors Using Machine Learning

Kelvin Cooper, Christopher Baddeley, Bernie French, Katherine Gibson, James Golden, Thiam Lee, Sadrach Pierre, Brent Weiss, Jason Yang

Version 1 posted 29 October 2020

629

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Chemistry

Working Paper

LigTMap: Ligand and Structure-Based Target Identification and Activity Prediction for Small Molecular Compounds

Faraz Shaikh, Hio Kuan Tai, Nirali Desai, Shirley Siu

Version 2 posted 19 February 2021

1,167

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1

Citations

Psychology

Working Paper

Monitoring and Diagnosis of Depression from Daily Motor Activity

Ivy Xie

Version 1 posted 23 April 2020

181

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Chemistry

Working Paper

Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold-hopping capability

Oliver Laufkötter, Noé Sturm, Jürgen Bajorath, Ola Engkvist, Hongming Chen

Version 1 posted 15 February 2019

675

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1

Citations

Chemistry

Working Paper

Random Forest Refinement of Pairwise Potentials for Protein-ligand Decoy Detection

Jun Pei, Zheng Zheng, Hyunji Kim, Lin Song, Sarah Walworth, Margaux Merz, Kenneth M. Merz Jr.

Version 1 posted 30 April 2019

561

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Refine Search

22 results in Random Forest in Keywords: Random Forest

Deciphering the Allosteric Process of Phaeodactylum tricornutum Aureochrome 1a LOV Domain

Development of Novel Methods for QSAR Modeling by Machine Learning Repeatedly: A Case Study on Drug Distribution to Each Tissue

Combined Data-driven and Mechanism-based Approaches for Human-Intestinal-Absorption Prediction in Early Drug-Discovery Stage

Prediction of Inhibitory Activity Against the MATE1 Transporter via Combined Fingerprint- and Physics-Based Machine Learning Models

The Application of a Random Forest Classifier to ToF-SIMS Imaging Data

Novel Development of Predictive Feature Fingerprints to Identify Chemistry-Based Features for Effective Drug Design of SARS-CoV-2 Target Antagonists and Inhibitors Using Machine Learning

LigTMap: Ligand and Structure-Based Target Identification and Activity Prediction for Small Molecular Compounds

Monitoring and Diagnosis of Depression from Daily Motor Activity

Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold-hopping capability

Random Forest Refinement of Pairwise Potentials for Protein-ligand Decoy Detection

22 results in Keywords: Random Forest